pysoftk.format_printers package

Submodules

pysoftk.format_printers.format_mol module

class pysoftk.format_printers.format_mol.Cnv(file_mol)[source]

Bases: object

Class for converting files from X to Y format.

Returns:

file – A file with the provided molecule in a chosen format.

Return type:

str

file_in_out(fmt='mol2')[source]

Function to convert an user-provided file with X format to an user-provided Y format.

Parameters:

fmt (class.str) – Format requested to convert.

Returns:

New file with the provided format.

Return type:

None

class pysoftk.format_printers.format_mol.Fmt(mol)[source]

Bases: object

Class printing RDkit Mol Object in different formats

Returns:

file – A file with the provided molecule in a chosen format.

Return type:

str

format_print(output_name)[source]

Function to print a pysoftk.object into an user provided output_format.

Parameters:

  • fmt (class.str) – An user-provided valid format in which the pysoftk.object can be printed. Default is MOL2 format.

  • output_name (class.str) – A provided name for a file. Default is molecule.mol2

mol_print(output_name)[source]

Function to print in MOL format

Parameters:

output_name (str) – A provided name for a file.

Raises:

ValueError: – If not an RDKit Mol Object raises TypeError as invalid molecule.

pdb_print(output_name)[source]

Function to print in PDB format

Parameters:

output_name (str) – A provided name for a file.

Raises:

ValueError: – If not an RDKit Mol Object raises TypeError as invalid molecule.

xyz_print(output_name)[source]

Function to print in XYZ format

Parameters:

output_name (str) – A provided name for an output file.

Raises:

ValueError: – If not an RDKit Mol Object raises TypeError as invalid molecule.

Module contents